2-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 849649
• Molecular Formular: C17H29N5
• Molecular Mass: 303.44566
• Monoisotopic Mass: 303.24229595
• SMILES: c1(nc(nc2c1CCNCC2)C)NCC(N1CCCC1)(C)C
• Canonical SMILES: Cc1nc(NCC(N2CCCC2)(C)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H29N5/c1-13-20-15-7-9-18-8-6-14(15)16(21-13)19-12-17(2,3)22-10-4-5-11-22/h18H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: SBVPNNHSSUYKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-methyl-N-[2-methyl-2-(pyrrolidin-1-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-methyl-N-(2-methyl-2-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.81564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.089654
• LogD (pH = 7.4): -2.304919
• Log P: 1.5848899
• Molar Refractivity: 93.2059 cm^3
• Polarizability: 34.9789 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -2.49
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4